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Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study

Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study


Titill: Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study
Höfundur: Ómarsson, Benedikt
Bjornsson, Ragnar   orcid.org/0000-0003-2167-8374
Ingólfsson, Oddur   orcid.org/0000-0002-7100-9438
Útgáfa: 2017-07-21
Tungumál: Enska
Umfang: 5580-5585
Háskóli/Stofnun: Háskóli Íslands
University of Iceland
Svið: Verkfræði- og náttúruvísindasvið (HÍ)
School of Engineering and Natural Sciences (UI)
Deild: Raunvísindastofnun (HÍ)
Science Institute (UI)
Raunvísindadeild (HÍ)
Faculty of Physical Sciences (UI)
Birtist í: The Journal of Physical Chemistry A;121(30)
ISSN: 1089-5639
1520-5215 (eISSN)
DOI: 10.1021/acs.jpca.7b05010
Efnisorð: Efnafræði; Efnasambönd; Rafeindir
URI: https://hdl.handle.net/20.500.11815/518

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Tilvitnun:

Ómarsson, B., Bjornsson, R., & Ingólfsson, O. (2017). Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study. The Journal of Physical Chemistry A, 121(30), 5580-5585. doi:10.1021/acs.jpca.7b05010

Útdráttur:

Here we present a combined experimental and theoretical study on the fragmentation of o- and p-tetrafluorohydroquinone upon low energy electron attachment. Despite an identical ring-skeleton and identical functional groups in these constitutional isomers, they show distinctly different fragmentation patterns, a phenomenon that cannot be explained by distinct resonances or different thermochemistry. Using high-level quantum chemical calculations with the computationally affordable domain localized pair natural orbital approach, DLPNO–CCSD(T), we are able to provide a complete and accurate description of the respective reaction dynamics, revealing proton shuttling and transition states for competing channels as the explanation for the different behavior of these isomers. The results represent a “schoolbook example” of how the combination of experiment and modern high-level theory may today provide a thorough understanding of complex reaction dynamics by computationally affordable means.

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Copyright © 2017 American Chemical Society

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